3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one

C15H11F3O4 — CID 170558139

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
SMILESO=c1cc(CO)oc(/C=C/c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C15H11F3O4/c16-15(17,18)10-4-1-9(2-5-10)3-6-13-14(21)12(20)7-11(8-19)22-13/h1-7,19,21H,8H2/b6-3+
InChIKeyGDIFDOGORFMXMJ-ZZXKWVIFSA-N
MW312.24 g/mol
LogP3.03
Rot. Bonds3

About 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one (PubChem CID 170558139) has the molecular formula C15H11F3O4 and a molecular weight of 312.24 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
PubChem CID170558139
Molecular FormulaC15H11F3O4
Molecular Weight312.24 g/mol
Exact Mass312.06
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
SMILESO=c1cc(CO)oc(/C=C/c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C15H11F3O4/c16-15(17,18)10-4-1-9(2-5-10)3-6-13-14(21)12(20)7-11(8-19)22-13/h1-7,19,21H,8H2/b6-3+
InChIKeyGDIFDOGORFMXMJ-ZZXKWVIFSA-N
XLogP3.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one (CID 170558139) is 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one is O=c1cc(CO)oc(/C=C/c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
The InChIKey is GDIFDOGORFMXMJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H11F3O4/c16-15(17,18)10-4-1-9(2-5-10)3-6-13-14(21)12(20)7-11(8-19)22-13/h1-7,19,21H,8H2/b6-3+.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one has a molecular weight of 312.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one is sourced from PubChem (CID 170558139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).